Human Skin Sensitizing Properties, Mutagenicity and Blood-Brain Barrier Penetration of Organotin Compounds Using in silico Approaches

Tributyltins belong to the trialkyl organotin compound group which is widely used as plastic stabilizers and biocides. Several unwanted organism groups are controlled by these biocides. We investigated here 32 TBT compounds for their toxic effects on humans. As for skin sensitization Toxtree predicts that none of the TBTs tested is causing human skin irritation or skin corrosion. All TBT compounds can penetrate the blood-brain barrier as predicted by the LAZAR web server tool. TBTBe is a non-sensitizer according to the activation test of human cell lines. But, it is a human skin sensitizer according to the in silico Keratino SensTM tool. TBTG and TBTPh both are non-sensitizers to human skin based on the Pred-Skin in silico assessment. The pKCSM tool (Keratino Sens TM model from Pred-Skin web server) predicts TBT, TBT2E, TBTA, TBTAc, TBTAz, TBTBr, TBTCA, TBTCl, TBTCl-d27,
TBTCN, TBTEO, TBTF, TBTH, TBTI, TBTIA, TBTIC, TBTIPS, TBTIt, TBTL, TBTMc, TBTMO and TBTPr as skin sensitizers.
Other TBTs are non-skin sensitizers. TBTAz, TBTIC, TBTCA, TBTPAZ are predicted as mutagens; other TBTs studied here as
non-mutagens. Our results show that in silico approaches can provide a fast, reliable, and economical way to explore the
toxicological effects of emerging contaminants like tributyl compounds by chemo informatic tools.